REMARK Name = BDB037745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.056 -1.925 -0.706 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.913 -1.014 -0.266 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.625 0.270 0.156 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.866 0.887 0.447 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.873 0.032 0.200 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.772 0.794 0.239 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.679 -0.429 0.526 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.280 -1.131 -0.164 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.409 -1.568 -0.494 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.344 -2.162 -1.043 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.098 2.264 0.935 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -3.434 2.692 1.004 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -3.732 3.971 1.671 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -3.514 5.083 0.655 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -4.271 4.407 -0.810 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -5.663 4.809 -0.818 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -3.390 4.634 -1.936 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -4.153 2.679 -0.273 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -1.176 3.003 1.267 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.058 4.228 2.956 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -2.577 4.457 3.988 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -3.139 -2.302 -0.297 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -3.975 -2.244 -1.580 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.876 -3.466 -1.667 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -5.698 -3.569 -0.507 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.943 -3.724 0.693 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -4.051 -2.514 0.922 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.110 -0.104 0.539 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.538 -0.065 -0.379 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.918 -0.539 1.570 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.488 -1.038 2.603 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.386 -0.398 1.360 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.925 0.588 0.522 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.316 0.693 0.346 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.159 -0.190 1.040 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.625 -1.162 1.887 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.243 -1.264 2.049 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.894 1.769 -0.540 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.082 2.081 -1.590 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.104 2.934 0.130 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.094 1.427 -1.088 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 1.277 1.617 -0.939 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.124 1.181 -2.378 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.372 2.383 -1.877 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.012 -4.398 -0.749 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.179 -3.104 -1.532 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8